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7-chloro-11-hydroxy-20-methoxy-N-methyl-12-oxo-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,14,16,18-octaene-11-carboxamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 53a87cc1-d6f1-4465-9a94-90811a1c4688
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 7-chloro-11-hydroxy-20-methoxy-N-methyl-12-oxo-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,14,16,18-octaene-11-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H16ClN3O4/c1-23-19(26)21(28)15-12-9-10(22)7-8-13(12)24-16(15)17-18(29-2)11-5-3-4-6-14(11)25(17)20(21)27/h3-9,24,28H,1-2H3,(H,23,26)
InChI Key KKUHRVKGTKCZEO-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C21H16ClN3O4
Molecular Weight 409.80 g/mol
Exact Mass 409.0829337 g/mol
Topological Polar Surface Area (TPSA) 96.40 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.04
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-chloro-11-hydroxy-20-methoxy-N-methyl-12-oxo-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,14,16,18-octaene-11-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8483 84.83%
Caco-2 + 0.5759 57.59%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.4836 48.36%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.8684 86.84%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 0.8409 84.09%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8835 88.35%
P-glycoprotein inhibitior - 0.5285 52.85%
P-glycoprotein substrate - 0.5774 57.74%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate - 0.6034 60.34%
CYP2D6 substrate - 0.8407 84.07%
CYP3A4 inhibition - 0.8439 84.39%
CYP2C9 inhibition - 0.7676 76.76%
CYP2C19 inhibition - 0.7707 77.07%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.5895 58.95%
CYP2C8 inhibition + 0.6606 66.06%
CYP inhibitory promiscuity - 0.5148 51.48%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7257 72.57%
Carcinogenicity (trinary) Non-required 0.4907 49.07%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9545 95.45%
Skin irritation - 0.8179 81.79%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6570 65.70%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6231 62.31%
skin sensitisation - 0.9008 90.08%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8149 81.49%
Acute Oral Toxicity (c) III 0.6424 64.24%
Estrogen receptor binding + 0.7566 75.66%
Androgen receptor binding + 0.6851 68.51%
Thyroid receptor binding + 0.6724 67.24%
Glucocorticoid receptor binding + 0.7527 75.27%
Aromatase binding + 0.6269 62.69%
PPAR gamma + 0.6581 65.81%
Honey bee toxicity - 0.8167 81.67%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.7693 76.93%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.41% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.54% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.68% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.88% 96.09%
CHEMBL2535 P11166 Glucose transporter 92.07% 98.75%
CHEMBL2581 P07339 Cathepsin D 91.67% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.07% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.98% 86.92%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.25% 96.00%
CHEMBL4208 P20618 Proteasome component C5 88.45% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 88.19% 98.59%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.35% 92.67%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.06% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.66% 86.33%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.50% 89.44%
CHEMBL340 P08684 Cytochrome P450 3A4 85.34% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.86% 95.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.38% 85.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.82% 92.29%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.75% 96.61%
CHEMBL5028 O14672 ADAM10 82.74% 97.50%
CHEMBL2047 Q96RI1 Bile acid receptor FXR 82.12% 96.10%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.87% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.69% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.44% 92.62%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.14% 85.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.11% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 74421512
LOTUS LTS0045169
wikiData Q104170370